ID: ALA5269033

Max Phase: Preclinical

Molecular Formula: C21H20N2O

Molecular Weight: 316.40

Representations

Canonical SMILES:  CCCCN1Cc2c(nc3ccccc3c2-c2ccccc2)C1=O

Standard InChI:  InChI=1S/C21H20N2O/c1-2-3-13-23-14-17-19(15-9-5-4-6-10-15)16-11-7-8-12-18(16)22-20(17)21(23)24/h4-12H,2-3,13-14H2,1H3

Standard InChI Key:  JCURBOJTFJXHQR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 316.40

Molecular Weight (Monoisotopic): 316.1576

AlogP: 4.66

#Rotatable Bonds: 4

Polar Surface Area: 33.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.50

CX Basic pKa: 1.47

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -0.31

References

1. Giordani A, Menziani MC, Moresco RM, Matarrese M, Paolino M, Saletti M, Giuliani G, Anzini M, Cappelli A..  (2021)  Exploring Translocator Protein (TSPO) Medicinal Chemistry: An Approach for Targeting Radionuclides and Boron Atoms to Mitochondria.,  64  (14.0): [PMID:34254805] [10.1021/acs.jmedchem.1c00379]

Source

Source(1):

• Scientific Literature